GENERAL INFO

Title: imazapic_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431261
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17N3O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -934.026783742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3164 1.6635 2.1944 6.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2711 -125.4033 -122.7750 -18.6927 4.4528 8.6311

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Energies

Energy Value Units
SCF Done: -934.026783742 Eh
Zero-point correction 0.297202 Eh
Thermal correction to Energy 0.316879 Eh
Thermal correction to Enthalpy 0.317823 Eh
Thermal correction to Gibbs Free Energy 0.248073 Eh
Sum of electronic and zero-point Energies -933.729582 Eh
Sum of electronic and thermal Energies -933.709905 Eh
Sum of electronic and thermal Enthalpies -933.708960 Eh
Sum of electronic and thermal Free Energies -933.778711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3164 1.6635 2.1944 6.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2711 -125.4033 -122.7750 -18.6927 4.4528 8.6311

JOB |

Energies

Energy Value Units
SCF Done: -934.026783742 Eh

Energy Value Units
HF -934.0267837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3164 1.6635 2.1944 6.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2711 -125.4034 -122.7750 -18.6927 4.4528 8.6311

JOB |

Energies

Energy Value Units
SCF Done: -934.026783742 Eh

Energy Value Units
HF -934.0267837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3164 1.6635 2.1944 6.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2711 -125.4034 -122.7750 -18.6927 4.4528 8.6311

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -934.088450561 Eh

Energy Value Units
HF -934.0884506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2786 1.5638 2.2301 6.8440

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5017 -125.2898 -122.3147 -18.6123 4.4184 8.6136

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